On Fri, 2012-01-27 at 09:30 -0800, W2AGZ wrote: > I found the portion of subroutine dyndiag you referred to, and it > should have been obvious to me that a non-hermitian issue is present. > This may be due to the fact that the system, polysulfur nitride, I?m > studying is ?quite? monoclinic, and the nq Monkhorst-Pack grid (2x2x2) > I?ve used does not sufficiently reflect this low symmetry.
I don't think this is a problem. The opposite is a source of problems: when you have a grid that doesn't reflect the symmetry of your crystal > Is there a ?rule of thumb? for setting the MP phonon grid for non-cubic > systems? the longer the axis, the smaller the MP index, so that the spacing along the three axis is approximately the same? P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
